3-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]pyridin-2-amine

• ChemBase ID: 567071
• Molecular Formular: C12H14N6S
• Molecular Mass: 274.34476
• Monoisotopic Mass: 274.10006548
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1c(nccc1)N
• Canonical SMILES: Nc1ncccc1CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H14N6S/c1-7-9-11(18(2)17-7)16-12(19-9)15-6-8-4-3-5-14-10(8)13/h3-5H,6H2,1-2H3,(H2,13,14)(H,15,16)
• InChIKey: ZAYYGUIWJYOOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]pyridin-2-amine
• IUPAC Traditional name: 3-[({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]pyridin-2-amine
• Synonyms: N-[(2-aminopyridin-3-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.956069
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15241049
• LogD (pH = 7.4): 1.0562791
• Log P: 1.1130753
• Molar Refractivity: 87.9624 cm^3
• Polarizability: 28.117037 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.34
• LOG S: -2.35
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 3